N-(1-phenylethyl)-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propanamide

• ChemBase ID: 681103
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(ncccn1)OC1CCN(CCC(=O)NC(c2ccccc2)C)CC1
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H26N4O2/c1-16(17-6-3-2-4-7-17)23-19(25)10-15-24-13-8-18(9-14-24)26-20-21-11-5-12-22-20/h2-7,11-12,16,18H,8-10,13-15H2,1H3,(H,23,25)
• InChIKey: QVEANFIUHMFKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylethyl)-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-(1-phenylethyl)-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propanamide
• Synonyms: N-(1-phenylethyl)-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.73

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.276834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96672356
• LogD (pH = 7.4): 0.79168767
• Log P: 1.8704339
• Molar Refractivity: 101.1169 cm^3
• Polarizability: 39.236515 Å^3
• Polar Surface Area: 67.35 Å^2